Structure of PDB 4jhd Chain A Binding Site BS01

Receptor Information
>4jhd Chain A (length=371) Species: 7227 (Drosophila melanogaster) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
VAALVVDNGSGMCKAGFAGDDAPRAVFPSIVGRPRHQGVMVGMGQKDSYV
GDEAQSKRGILTLKYPIEHGIVTNWDDMEKIWHHTFYNELRVAPEEHPVL
LTEAPLNPKANREKMTQIMFETFNTPAMYVAIQAVLSLYASGRTTGIVLD
SGDGVSHTVPIYEGYALPHAILRLDLAGRDLTDYLMKILTERGYSFTTTE
EREIVRDIKEKLCYVALDFEQEMATAASSSSLEKSYELKDGQVITIGNER
FRCPEALFQPSFLGMEACGIHETTYNSIMKCDVDIRKDLYANTVLSGGTT
MYPGIADRMQKEITALAPSTMKIKIIAPPERKYSVWIGGSILASLSTFQQ
MWISKQEYDESGPSIVHRKCF
Ligand information
Ligand IDANP
InChIInChI=1S/C10H17N6O12P3/c11-8-5-9(13-2-12-8)16(3-14-5)10-7(18)6(17)4(27-10)1-26-31(24,25)28-30(22,23)15-29(19,20)21/h2-4,6-7,10,17-18H,1H2,(H,24,25)(H2,11,12,13)(H4,15,19,20,21,22,23)/t4-,6-,7-,10-/m1/s1
InChIKeyPVKSNHVPLWYQGJ-KQYNXXCUSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COP(=O)(O)OP(=O)(NP(=O)(O)O)O)O)O)N
CACTVS 3.370Nc1ncnc2n(cnc12)[CH]3O[CH](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[CH](O)[CH]3O
CACTVS 3.370Nc1ncnc2n(cnc12)[C@@H]3O[C@H](CO[P](O)(=O)O[P](O)(=O)N[P](O)(O)=O)[C@@H](O)[C@H]3O
ACDLabs 12.01O=P(O)(O)NP(=O)(O)OP(=O)(O)OCC3OC(n2cnc1c(ncnc12)N)C(O)C3O
OpenEye OEToolkits 1.7.0c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO[P@](=O)(O)O[P@@](=O)(NP(=O)(O)O)O)O)O)N
FormulaC10 H17 N6 O12 P3
NamePHOSPHOAMINOPHOSPHONIC ACID-ADENYLATE ESTER
ChEMBLCHEMBL1230989
DrugBank
ZINCZINC000008660410
PDB chain4jhd Chain A Residue 401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB4jhd Structural basis of actin filament nucleation by tandem w domains.
Resolution2.91 Å
Binding residue
(original residue number in PDB)		G13 S14 G15 M16 K18 G156 D157 G158 G182 K213 E214 G302 M305 Y306
Binding residue
(residue number reindexed from 1)		G9 S10 G11 M12 K14 G152 D153 G154 G178 K209 E210 G298 M301 Y302
Annotation score3
Enzymatic activity
Enzyme Commision number 3.6.4.-
Gene Ontology
Molecular Function
GO:0005515 protein binding
GO:0005524 ATP binding
GO:0016787 hydrolase activity
Biological Process
GO:0000281 mitotic cytokinesis
GO:0006338 chromatin remodeling
GO:0007291 sperm individualization
GO:0030723 ovarian fusome organization
GO:0032507 maintenance of protein location in cell
GO:0035148 tube formation
Cellular Component
GO:0005737 cytoplasm
GO:0005856 cytoskeleton
GO:0031011 Ino80 complex
GO:0035060 brahma complex

View graph for
Molecular Function
View graph for
Biological Process
View graph for
Cellular Component
External links
PDB RCSB:4jhd, PDBe:4jhd, PDBj:4jhd
PDBsum4jhd
PubMed23727244
UniProtP10987|ACT1_DROME Actin-5C (Gene Name=Act5C)

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